etobenzanid_CONF34_water

Title:	etobenzanid_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379445
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H15Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
etobenzanid_CONF34_water
Cl	-3.840581	-1.427534	-0.824085
Cl	-4.396966	1.337440	-2.167588
O	4.011061	-0.283961	-1.305000
O	5.406803	0.789588	0.233073
O	-0.473900	-2.900372	2.318972
N	-1.749871	-1.393819	1.253896
C	0.637920	-1.510940	0.764685
C	2.955108	-0.697331	-0.568604
C	-1.968196	-0.154291	0.636909
C	0.596338	-1.183154	-0.590960
C	1.858044	-1.453863	1.427049
C	-0.553124	-1.984396	1.511064
C	1.741152	-0.788547	-1.252135
C	3.010133	-1.033620	0.782461
C	-2.948014	-0.037770	-0.349868
C	-1.243073	0.972422	1.007241
C	5.295624	-0.209611	-0.716924
C	-3.183546	1.191776	-0.955352
C	-1.465757	2.184577	0.379365
C	-2.437797	2.303596	-0.600668
C	5.324600	2.117328	-0.274387
C	5.727269	3.075751	0.819766
H	-0.325893	-1.256205	-1.152528
H	1.917937	-1.712749	2.476143
H	1.702601	-0.548668	-2.306992
H	3.925602	-0.976638	1.352487
H	-2.555248	-1.853543	1.661824
H	-0.503577	0.894625	1.792791
H	5.552200	-1.153564	-0.228966
H	5.969083	-0.043907	-1.563180
H	-0.890486	3.053045	0.668252
H	-2.621711	3.254645	-1.080694
H	5.986005	2.225798	-1.142152
H	4.306923	2.340146	-0.609988
H	5.660802	4.098763	0.450394
H	6.753044	2.904370	1.147265
H	5.069260	2.992994	1.685476

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.718430
Cl2	C18	1.721372
O3	C17	1.414731
O3	C8	1.352106
O4	C21	1.423786
O4	C17	1.383204
O5	C12	1.223930
N6	C12	1.359088
N6	H27	1.013106
N6	C9	1.401702
C7	C12	1.483182
C7	C10	1.395330
C7	C11	1.389491
C8	C13	1.396146
C8	C14	1.393375
C9	C15	1.395475
C9	C16	1.390119
C10	H23	1.082222
C10	C13	1.379662
C11	C14	1.385427
C11	H24	1.082223
C13	H25	1.082475
C14	H26	1.079935
C15	C18	1.390636
C16	C19	1.383162
C16	H28	1.081663
C17	H30	1.094145
C17	H29	1.093152
C18	C20	1.384950
C19	H31	1.081031
C19	C20	1.385457
C20	H32	1.081084
C21	H34	1.094506
C21	H33	1.096466
C21	C22	1.509267
C22	H35	1.089682
C22	H36	1.090340
C22	H37	1.090540

Solvation input


CPCM Dielectric	-0.03638224Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1819.67854966	Eh
Nuclear Repulsion	2003.26055140	Eh
Electronic Energy	-3822.93910106	Eh
One Electron Energy	-6477.40525592	Eh
Two Electron Energy	2654.46615485	Eh
Potential Energy	-3634.20609231	Eh
Kinetic Energy	1814.52754265	Eh
Virial Ratio	2.00283876
Dispersion correction	-0.018016690	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.74452	-46.47623	1.26829
y	13.86046	-11.33556	2.52490
z	8.37853	-9.09966	-0.72114
μ [Debye]			7.41218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1819.67854966	Eh
Final Single Point Energy	-1819.69656635
CPCM Dielectric	-0.03638224	Eh
Nuclear Repulsion	2003.2605514	Eh
Dispersion correction	-0.018016690	Eh

Report data

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